scholarly journals The Host-Guest Complexes of Various Carbon Nanotubes (CNTs) and Boron Nitride Nanotubes (BNNTs) with Water at DFT Levels

2021 ◽  
Vol 12 (5) ◽  
pp. 6589-6607
Keyword(s):  
Carbon Nanotubes ◽  
Boron Nitride ◽  
Dft Method ◽  
Boron Nitride Nanotubes ◽  
Water Molecules ◽  
Important Host ◽  
Energy Surfaces ◽  
Double Walled Carbon Nanotubes ◽  
Walled Carbon Nanotubes ◽  
And Storage

We have investigated the various nanotube (NT)-water complexes as important host-guest complexes via the DFT method using B3LYP/6-31G* and M06/6-31G* levels of theory. These NTs include single-walled and double-walled carbon nanotubes (SWCNT and DWCNT, respectively). In addition, the boron nitride nanotube (BNNT) and tip-functionalized CNTs are also designed. All geometries turn out as minima on their energy surfaces. Calculated structural and thermodynamic parameters, along with atoms in molecules (AIM) and natural bond orbital (NBO) analyses, indicate that water inside the SWCNTs shows a higher interaction with NT where the nature of interactions is partially electrostatic-partially covalent. Therefore, the SWCNTs turn out as the best candidates for carrying and storage the water molecules.

Hormones Nanofiltration in Carbon Nanotubes and Boron Nitride Nanotubes Using Uniform External Electric Field Through Molecular Dynamics

2021 ◽  
Vol 21 (11) ◽  
pp. 5499-5509
Author(s):  
Rosely Maria dos Santos Cavaleiro ◽  
Tiago da Silva Arouche ◽  
Phelipe Seiichi Martins Tanoue ◽  
Tais Souza Sá Pereira ◽  
Raul Nunes de Carvalho Junior ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Boron Nitride ◽  
Electric Field ◽  
Field Potential ◽  
Boron Nitride Nanotubes ◽  
Attractive Potential ◽  
Water Molecules ◽  
Computer Simulation Study ◽  
Simulation Time

Hormones are a dangerous group of molecules that can cause harm to humans. This study based on classical molecular dynamics proposes the nanofiltration of wastewater contaminated by hormones from a computer simulation study, in which the water and the hormone were filtered in two single-walled nanotube compositions. The calculations were carried out by changing the intensities of the electric field that acted as a force exerting pressure on the filtration along the nanotube, in the simulation time of 100 ps. The hormones studied were estrone, estradiol, estriol, progesterone, ethinylestradiol, diethylbestrol, and levonorgestrel in carbon nanotubes (CNTs) and boron nitride (BNNTs). The most efficient nanofiltrations were for fields with low intensities in the order of 10-8 au and 10-7 au. The studied nanotubes can be used in membranes for nanofiltration in water treatment plants due to the evanescent field potential caused by the action of the electric field inside. Our data showed that the action of EF in conjunction with the van der Walls forces of the nanotubes is sufficient to generate the attractive potential. Evaluating the transport of water molecules in CNTs and BNNTs, under the influence of the electric field, a sequence of simulations with the same boundary conditions was carried out, seeking to know the percentage of water molecules filtered in the nanotubes.

scholarly journals Wall- and Hybridisation-Selective Synthesis of Nitrogen-Doped Double-Walled Carbon Nanotubes

2019 ◽  
Author(s):  
Marco Carini ◽  
Lei Shi ◽  
Thomas Chamberlain ◽  
Meng Liu ◽  
Giovanni Valenti ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Nanostructures ◽  
Functional Materials ◽  
Nitrogen Doped ◽  
Fundamental Properties ◽  
Energy Conversion And Storage ◽  
Potential Applications ◽  
Double Walled Carbon Nanotubes ◽  
Walled Carbon Nanotubes ◽  
And Storage

<div><div><div><p>Controlled nitrogen-doping is a powerful methodology to modify the properties of carbon nanostructures and produce functional materials for electrocatalysis, energy conversion and storage, and sensing, among others. Herein, we report a wall- and hybridisation-selective synthetic methodology to produce double-walled carbon nanotubes with an inner tube doped exclusively with graphitic sp2-nitrogen atoms. Our measurements shed light on the fundamental properties of nitrogen-doped nanocarbons opening the door for developing their potential applications.</p></div></div></div>

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